GENERAL INFO
| Title: | /3o-davephos/3o-davephos-19-t3/3o-davephos-19-t3-orcasp 3o-davephos-19-t3-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4116 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C36H46NO2PPd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | O2 | 1.993531 |
| Pd1 | C7 | 2.013051 |
| Pd1 | O4 | 2.192288 |
| Pd1 | P24 | 2.414704 |
| O2 | H3 | 0.976924 |
| O4 | H5 | 0.984634 |
| O4 | H6 | 0.990739 |
| C7 | C9 | 1.433151 |
| C7 | C8 | 1.397371 |
| C8 | C12 | 1.430101 |
| C8 | H19 | 1.103717 |
| C9 | H17 | 1.101627 |
| C9 | C10 | 1.387763 |
| C10 | C11 | 1.426446 |
| C10 | H18 | 1.102495 |
| C11 | C16 | 1.425325 |
| C11 | C12 | 1.442204 |
| C12 | C13 | 1.425979 |
| C13 | C14 | 1.387662 |
| C13 | H22 | 1.102189 |
| C14 | H23 | 1.100917 |
| C14 | C15 | 1.421417 |
| C15 | H20 | 1.100637 |
| C15 | C16 | 1.387799 |
| C16 | H21 | 1.101662 |
| P24 | C59 | 1.860847 |
| P24 | C25 | 1.878189 |
| P24 | C42 | 1.876221 |
| C25 | H38 | 1.113870 |
| C25 | C26 | 1.539596 |
| C25 | C39 | 1.540215 |
| C26 | C27 | 1.535292 |
| C26 | H36 | 1.109793 |
| C26 | H37 | 1.110795 |
| C27 | H28 | 1.110594 |
| C27 | C30 | 1.533903 |
| C27 | H29 | 1.113824 |
| C30 | H31 | 1.110442 |
| C30 | C33 | 1.533744 |
| C30 | H32 | 1.113152 |
| C33 | H34 | 1.113890 |
| C33 | H35 | 1.110280 |
| C33 | C39 | 1.534737 |
| C39 | H40 | 1.113488 |
| C39 | H41 | 1.109926 |
| C42 | H55 | 1.114229 |
| C42 | C43 | 1.536995 |
| C42 | C56 | 1.536606 |
| C43 | H53 | 1.104798 |
| C43 | H54 | 1.113560 |
| C43 | C44 | 1.533531 |
| C44 | H45 | 1.111062 |
| C44 | H46 | 1.112262 |
| C44 | C47 | 1.533626 |
| C47 | C50 | 1.534172 |
| C47 | H49 | 1.114031 |
| C47 | H48 | 1.110558 |
| C50 | C56 | 1.538138 |
| C50 | H52 | 1.110711 |
| C50 | H51 | 1.112932 |
| C56 | H58 | 1.108926 |
| C56 | H57 | 1.112224 |
| C59 | C68 | 1.421114 |
| C59 | C60 | 1.412969 |
| C60 | H67 | 1.098887 |
| C60 | C61 | 1.400842 |
| C61 | C63 | 1.402377 |
| C61 | H62 | 1.100536 |
| C63 | H64 | 1.100560 |
| C63 | C65 | 1.399754 |
| C65 | H66 | 1.100991 |
| C65 | C68 | 1.415146 |
| C68 | C69 | 1.493779 |
| C69 | C78 | 1.434370 |
| C69 | C70 | 1.408933 |
| C70 | H71 | 1.101139 |
| C70 | C72 | 1.406990 |
| C72 | H73 | 1.099880 |
| C72 | C74 | 1.405941 |
| C74 | C76 | 1.398569 |
| C74 | H75 | 1.100890 |
| C76 | H77 | 1.096674 |
| C76 | C78 | 1.421758 |
| C78 | N79 | 1.397530 |
| N79 | C84 | 1.453928 |
| N79 | C80 | 1.456173 |
| C80 | H81 | 1.102595 |
| C80 | H83 | 1.117515 |
| C80 | H82 | 1.108969 |
| C84 | H86 | 1.107443 |
| C84 | H87 | 1.117815 |
| C84 | H85 | 1.108437 |
Solvation input
| CPCM Dielectric | -0.01474520Eh |
Parameters: |
|
| Epsilon | 2.2099 |
| Refrac | 1.4224 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Pd | 2.0200 |
| O | 2.2940 |
| H | 1.2000 |
| C | 1.8500 |
| P | 2.1200 |
| N | 1.8900 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2068.30192721 | Eh |
| Nuclear Repulsion | 5750.90135258 | Eh |
| Electronic Energy | -7819.20327979 | Eh |
| One Electron Energy | -14330.28807024 | Eh |
| Two Electron Energy | 6511.08479045 | Eh |
| Potential Energy | -4049.86863545 | Eh |
| Kinetic Energy | 1981.56670825 | Eh |
| Virial Ratio | 2.04377103 | |
| MP2 Energy | -2071.68596019 | Eh |
| Dispersion correction | -0.082753052 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 74.07504 | -72.38729 | 1.68775 |
| y | 11.47935 | -10.02479 | 1.45456 |
| z | -3.16974 | 3.93062 | 0.76088 |
| μ [Debye] | 5.98441 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2068.30192721 | Eh |
| CPCM Dielectric | -0.0147452 | Eh |
| Nuclear Repulsion | 5750.90135258 | Eh |
| MP2 Energy | -2071.68596019 | Eh |
| Dispersion correction | -0.082753052 | Eh |
Report data
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